(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile

C23H39N3 — CID 146285672

IUPAC(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CC(C)(C)C2)C1
InChIInChI=1S/C23H39N3/c1-8-9-10-21(25-7)19(14-24)20-16-26(23(5,6)11-17(20)2)15-18-12-22(3,4)13-18/h18,25H,8-13,15-16H2,1-7H3/b21-19+
InChIKeySTYVISYDNGPPEY-XUTLUUPISA-N
MW357.59 g/mol
LogP5.41
Rot. Bonds7

About (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile

(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile (PubChem CID 146285672) has the molecular formula C23H39N3 and a molecular weight of 357.59 g/mol. Its IUPAC name is (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
PubChem CID146285672
Molecular FormulaC23H39N3
Molecular Weight357.59 g/mol
Exact Mass357.31
IUPAC Name(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CC(C)(C)C2)C1
InChIInChI=1S/C23H39N3/c1-8-9-10-21(25-7)19(14-24)20-16-26(23(5,6)11-17(20)2)15-18-12-22(3,4)13-18/h18,25H,8-13,15-16H2,1-7H3/b21-19+
InChIKeySTYVISYDNGPPEY-XUTLUUPISA-N
XLogP5.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The IUPAC name of (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile (CID 146285672) is (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The canonical SMILES for (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile is CCCC/C(NC)=C(/C#N)C1=C(C)CC(C)(C)N(CC2CC(C)(C)C2)C1.
What is the InChIKey of (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The InChIKey is STYVISYDNGPPEY-XUTLUUPISA-N. The full InChI is InChI=1S/C23H39N3/c1-8-9-10-21(25-7)19(14-24)20-16-26(23(5,6)11-17(20)2)15-18-12-22(3,4)13-18/h18,25H,8-13,15-16H2,1-7H3/b21-19+.
What are the key properties of (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
(Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile has a molecular weight of 357.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(3,3-dimethylcyclobutyl)methyl]-4,6,6-trimethyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile is sourced from PubChem (CID 146285672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).